1-(2,6-dihydroxyphenyl)-3-(3-iodophenyl)propane-1,3-dione

C15H11IO4 — CID 169097531

IUPAC1-(2,6-dihydroxyphenyl)-3-(3-iodophenyl)propane-1,3-dione
SMILESO=C(CC(=O)c1c(O)cccc1O)c1cccc(I)c1
InChIInChI=1S/C15H11IO4/c16-10-4-1-3-9(7-10)13(19)8-14(20)15-11(17)5-2-6-12(15)18/h1-7,17-18H,8H2
InChIKeyXNBIJNJPSYIWQH-UHFFFAOYSA-N
MW382.15 g/mol
LogP3.16
Rot. Bonds4

About 1-(2,6-dihydroxyphenyl)-3-(3-iodophenyl)propane-1,3-dione

1-(2,6-dihydroxyphenyl)-3-(3-iodophenyl)propane-1,3-dione (PubChem CID 169097531) has the molecular formula C15H11IO4 and a molecular weight of 382.15 g/mol. Its IUPAC name is 1-(2,6-dihydroxyphenyl)-3-(3-iodophenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(2,6-dihydroxyphenyl)-3-(3-iodophenyl)propane-1,3-dione
PubChem CID169097531
Molecular FormulaC15H11IO4
Molecular Weight382.15 g/mol
Exact Mass381.97
IUPAC Name1-(2,6-dihydroxyphenyl)-3-(3-iodophenyl)propane-1,3-dione
SMILESO=C(CC(=O)c1c(O)cccc1O)c1cccc(I)c1
InChIInChI=1S/C15H11IO4/c16-10-4-1-3-9(7-10)13(19)8-14(20)15-11(17)5-2-6-12(15)18/h1-7,17-18H,8H2
InChIKeyXNBIJNJPSYIWQH-UHFFFAOYSA-N
XLogP3.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.15
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-iodophenyl)-2-phenylethanone
CID 24723883
1-(3-iodophenyl)-3-methylbutan-1-one
CID 114962386
4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one
CID 114976562
1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione
CID 2850310
3-cyclopropyl-1-(3-iodophenyl)propan-1-one
CID 114978242
2-(4-fluorophenyl)-1-(3-iodophenyl)ethanone
CID 24723952
N-[(2-hydroxyphenyl)methyl]-3-iodo-N-methylbenzamide
CID 47290646
1-(3-iodophenyl)-5-methylhexan-1-one
CID 115795463
2-[2-[(3-iodobenzoyl)amino]phenyl]acetic acid
CID 62535527
3-iodo-N-(2-sulfanylethyl)benzamide
CID 130616001
1,3-bis(4-iodophenyl)propane-1,3-dione
CID 15256965
2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethanone
CID 114967386

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dihydroxyphenyl)-3-(3-iodophenyl)propane-1,3-dione?
The IUPAC name of 1-(2,6-dihydroxyphenyl)-3-(3-iodophenyl)propane-1,3-dione (CID 169097531) is 1-(2,6-dihydroxyphenyl)-3-(3-iodophenyl)propane-1,3-dione.
What is the SMILES notation for 1-(2,6-dihydroxyphenyl)-3-(3-iodophenyl)propane-1,3-dione?
The canonical SMILES for 1-(2,6-dihydroxyphenyl)-3-(3-iodophenyl)propane-1,3-dione is O=C(CC(=O)c1c(O)cccc1O)c1cccc(I)c1.
What is the InChIKey of 1-(2,6-dihydroxyphenyl)-3-(3-iodophenyl)propane-1,3-dione?
The InChIKey is XNBIJNJPSYIWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11IO4/c16-10-4-1-3-9(7-10)13(19)8-14(20)15-11(17)5-2-6-12(15)18/h1-7,17-18H,8H2.
What are the key properties of 1-(2,6-dihydroxyphenyl)-3-(3-iodophenyl)propane-1,3-dione?
1-(2,6-dihydroxyphenyl)-3-(3-iodophenyl)propane-1,3-dione has a molecular weight of 382.15 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dihydroxyphenyl)-3-(3-iodophenyl)propane-1,3-dione is sourced from PubChem (CID 169097531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).